AKR1C1-IN-1 - 10mM in DMSO , CAS No.4906-68-7

CAS: 4906-68-7 Cat. No.: A424246 Molecular Weight: 293.12

GRADE & PURITY 10mM in DMSO

Synonyms

HY-114009 | 3-Bromo-5-phenylsalicylc acid | E76500 | S0764 | 3-Bromo-5-phenyl salicylic acid | AKOS005151372 | 3-bromo-5-phenylsalicyclic acid | LG-0054 | 5-Bromo-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid | XVZSXNULHSIRCQ-UHFFFAOYSA-N | 3-bromo-5-phenyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

AKR1C1-IN-1 AKR1C1-IN-1 is a potent and selective inhibitor of human 20alpha-hydroxysteroid dehydrogenase (AKR1C1) with Ki of 4 nM, 87 nM, 4.2 μM and 18.2 μM for AKR1C1, AKR1C2, AKR1C3 and AKR1C4, respectively.

Targets

AKR1C1 (Cell-free assay); AKR1C2 (Cell-free assay); AKR1C3 (Cell-free assay); AKR1C4 (Cell-free assay) 4 nM(Ki); 87 nM(Ki); 4.2 μM(Ki); 18.2 μM(Ki)

Specifications

Synonyms

HY-114009 | 3-Bromo-5-phenylsalicylc acid | E76500 | S0764 | 3-Bromo-5-phenyl salicylic acid | AKOS005151372 | 3-bromo-5-phenylsalicyclic acid | LG-0054 | 5-Bromo-4-hydroxy-[1, 1'-biphenyl]-3-carboxylic acid | XVZSXNULHSIRCQ-UHFFFAOYSA-N | 3-bromo-5-phenyl

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

AKR1C1-IN-1 is a potent and selective inhibitor of human 20alpha-hydroxysteroid dehydrogenase (AKR1C1) with Ki of 4 nM, 87 nM, 4.2 μM and 18.2 μM for AKR1C1, AKR1C2, AKR1C3 and AKR1C4, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC(=C(C(=C2)Br)O)C(=O)O
• IUPAC Name: 3-bromo-2-hydroxy-5-phenylbenzoic acid
• InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
• INCHI: 1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC(=C(C(=C2)Br)O)C(=O)O
• Molecular Weight: 293.12
• Reaxy-Rn: 2850361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2850361&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Brominated biphenyls
• Alternative Parents: Salicylic acids Halobenzoic acids 3-halobenzoic acids Benzoic acids O-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - Hydroxybenzoic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid - Salicylic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 2-halophenol - 2-bromophenol - Halobenzene - Bromobenzene - Phenol - Aryl halide - Aryl bromide - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AKR1C2 Tchem Aldo-keto reductase family 1 member C2 (2 Activities)

Discover Target: AKR1C2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AKR1C1 Tchem Aldo-keto reductase family 1 member C1 (7 Activities)

Discover Target: AKR1C1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)

Discover Target: AKR1C3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKR1C4 Tchem Aldo-keto reductase family 1 member C4 (224 Activities)

Discover Target: AKR1C4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKR1C2 Tchem Aldo-keto reductase family 1 member C2 (639 Activities)

Discover Target: AKR1C2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 293.110 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 291.974 Da
• Monoisotopic Mass: 291.974 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1